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ENAMINE-ZINC06588803

 MMsINC code: MMs01679790
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(C(=O)C1CC[NH+](CC1)C(C(=O)c1c2c([nH]c1)c(ccc2)CC)c1ccccc1)
C
InChI:   InChI=1/C25H28N2O3/c1-3-17-10-7-11-20-21(16-26-22(17)20)24(28)23(18-8-5-4-6-9-18)27-14-12-19(13-15-27)25(29)30-2/h4-11,16,19,23,26H,3,12-15H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.01381  SlogP: 3.21767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761383  Sterimol/B1: 2.99077  Sterimol/B2: 4.53928  Sterimol/B3: 4.85096
  Sterimol/B4: 7.53112  Sterimol/L: 19.7983 
 
 Surface and Volume Properties
  Accessible surface: 713.537  Positive charged surface: 486.854  Negative charged surface: 221.514  Volume: 413.875
  Hydrophobic surface: 599.889  Hydrophilic surface: 113.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01679791
ENAMINE-ZINC06588803